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CHEMDIV-ZINC03670343

MMsINC code: MMs00916534

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NCCC[NH+]1CCCC1

InChI:

InChI=1/C22H26N4O3/c27-20(23-13-8-16-25-14-6-7-15-25)22(29)18-11-4-5-12-19(18)24-21(28)26(22)17-9-2-1-3-10-17/h1-5,9-12,29H,6-8,13-16H2,(H,23,27)(H,24,28)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.184 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -3.9221	SlogP: 1.3803	Reactive groups: 0

Topological Properties
Globularity: 0.0988416	Sterimol/B1: 2.23075	Sterimol/B2: 3.62982	Sterimol/B3: 4.0406
Sterimol/B4: 9.25874	Sterimol/L: 17.2126

Surface and Volume Properties
Accessible surface: 636.205	Positive charged surface: 443.666	Negative charged surface: 192.539	Volume: 389.75
Hydrophobic surface: 500.489	Hydrophilic surface: 135.716

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00916533
CHEMDIV-ZINC03670343